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Sayan Dutta, Bholanath Maity, D Thirumalai, Debasis Koley
Detailed investigations of the electronic structure and bonding scenario in different carbene-phosphinidenes have been presented using state-of-the-art computational methods (BP86/def2-TZVPP//BP86/def2-SVP). We have endeavored to find the correlation of the calculated31 P chemical shifts with different bonding parameters of compounds to access the relative π-acceptor strengths of the carbenes.31 P chemical shifts exhibit a weak correlation with σ-polarizations of Ccarb -P bonds toward phosphorus; however excellent correlations are obtained in the case of π-polarizations of Ccarb -P bonds toward the carbene carbon (Ccarb ) and NPA charges on phosphorus atoms...
March 12, 2018: Inorganic Chemistry
Boyce S Chang, Stephanie Oyola-Reynoso, Joel Cutinho, Martin M Thuo
A facile method is reported for rapid, room-temperature synthesis of block copolymers (BCP) of complex morphology and hence nontraditional spherical assembly. The use of solvated electrons generates radical anions on olefinic monomers, and with a felicitous choice of monomer pairs, this species will propagate bimechanistically (via radical and the anion) to form BCPs. Molecular weight of the obtained BCP range from Mw = 97 000-404 000 g mol-1 (polydispersity index, PDI = 1.4-3.0) depending on monomer pairs...
March 8, 2018: Macromolecular Rapid Communications
Satoko Hayashi, Yutaka Tsubomoto, Waro Nakanishi
The nature of the E-E' bonds (E, E' = S and Se) in glutathione disulfide ( 1 ) and derivatives 2 - 3 , respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic contribution of E-E' in the biological redox process, such as the glutathione peroxidase process. Five most stable conformers a - e were obtained, after applying the Monte-Carlo method then structural optimizations. In QTAIM-DFA, total electron energy densities H b ( r c ) are plotted versus H b ( r c ) - V b ( r c )/2 at bond critical points (BCPs), where V b ( r c ) are potential energy densities at BCPs...
February 17, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Jiangping Xu, Hang Zhou, Qing Yu, Ian Manners, Mitchell A Winnik
Nucleated self-assembly in selective solvents of core-crystalline block copolymers (BCPs) is a special case of living supramolecular polymerization, leading to rodlike micelles of controlled and uniform length. For the crystallization-driven self-assembly of PFS-containing BCPs (PFS = polyferrocenyldimethylsilane), the formation of block comicelles by sequential addition of different BCPs is well-established. But there are only a few examples of living copolymerization, the simultaneous addition of pairs of BCPs with different corona-forming chains...
February 5, 2018: Journal of the American Chemical Society
Dong-Eun Lee, Jaegeon Ryu, Dongki Hong, Soojin Park, Dong Hyun Lee, Thomas P Russell
We present a simple, versatile approach to generate highly ordered nanostructures of block copolymers (BCPs) using rubbed surfaces. A block of poly(tetrafluoroethylene) (PTFE) was dragged across a flat substrate surface above the melting point of PTFE transferring a highly aligned PTFE topographic pattern to the substrate. Si wafer, glass, and polyimide films were used as substrates. Thin films of cylinder-forming asymmetric polystyrene-block-poly(2-vinyl pyridine) copolymers (S2VPs) were solvent-annealed on the surfaces having the transferred surface pattern to induce their directed self-assembly (DSA)...
February 1, 2018: ACS Nano
George L Shebert, Yong Lak Joo
Using coarse-grained nonequilibrium molecular dynamics, symmetric block copolymers are simulated under the combined effects of cylindrical confinement and uniaxial extensional deformation. For a given confinement diameter, a block copolymer (BCP) will self-assemble into a fixed number of concentric cylinder lamellae at equilibrium. The changing diameter during uniaxial extensional deformation therefore is expected to affect the morphology of the BCPs. The aim of this study is to investigate the interplay of deformation and confinement on BCP morphology by varying the simulation strain rate and diameter...
January 31, 2018: Soft Matter
Zhi-De Zhang, Hong Li, Fen Wan, Xiao-Yu Su, Yan Lu, Dao-Feng Chen, Yun-Yi Zhang
The present study aimed to investigate the effects of polysaccharides extracted from Bupleurum chinense DC (BCPs) on macrophage functions. In the in vivo experiment, 1 mL of 5% sodium thioglycollate was injected into the abdomen of the mice on Day 0 and macrophages were harvested on Day 4. The macrophages were cultured in plates and treated with different concentrations of BCPs and stimulus. Effects of BCPs on macrophage functions were assessed by chemotaxis assay, phagocytosis assay and Enzyme-Linked Immunosorbent Assay (ELISA)...
December 2017: Chinese Journal of Natural Medicines
Terence Ng, Sreemanee Raaj Dorajoo, Yin Ting Cheung, Yick Ching Lam, Hui Ling Yeo, Maung Shwe, Yan Xiang Gan, Koon Mian Foo, Wei-Jen Kiley Loh, Si-Lin Koo, Amit Jain, Guek Eng Lee, Rebecca Dent, Yoon Sim Yap, Raymond Ng, Alexandre Chan
OBJECTIVES: Currently, there are no studies that have established the self-perceived cognitive trajectories experienced by breast cancer patients (BCPs) post-chemotherapy. Therefore, we characterized the long-term trajectory of self-perceived cognitive function among Asian early-stage BCPs using the minimal clinically important difference (MCID) of a subjective measure of cognitive function. METHODS: Early-stage BCPs who received chemotherapy were recruited and assessed at four time points: Before chemotherapy initiation (T1), 6 weeks post-chemotherapy initiation (T2), 12 weeks post-chemotherapy initiation (T3), and 15-months post-chemotherapy initiation (T4)...
January 9, 2018: Psycho-oncology
Huynh Tan Hop, Alisha Wehdnesday Bernardo Reyes, Tran Xuan Ngoc Huy, Lauren Togonon Arayan, WonGi Min, Hu Jang Lee, Man Hee Rhee, Hong Hee Chang, Suk Kim
Brucella abortus is a Gram-negative zoonotic pathogen for which there is no 100% effective vaccine. Phagosomes in B. abortus-infected cells fail to mature allowing the pathogen to survive and proliferate. Interleukin 10 (IL-10) promotes B. abortus persistence in macrophages by mechanisms that are not fully understood. In this study, we investigated the regulatory role of IL-10 in the immune response to B. abortus infection. B. abortus-infected macrophages were treated with either IL10 siRNA or recombinant IL-10 (rIL-10) and the expression of phagolysosome- or inflammation-related genes was evaluated by qRT-PCR and Western blot...
January 4, 2018: Journal of Biological Chemistry
Shant Shahbazian
Equating (3, -1) critical points (CPs), derived from the topological analysis of the electron densities, to chemical bonds has triggered a lot of confusion in recent years. Part of this confusion stems from calling these CPs "bond" CPs (BCPs). While the origin of this terminology is traceable to the late seventies and beginning of eighties, when it sounded reasonable, new computational studies conducted on molecular electron densities cast serious doubt on the supposed universal equivalence between the chemical bonds and (3, -1) CPs...
December 28, 2017: Chemistry: a European Journal
Éverton Luís Pereira, Josierton Cruz Bezerra, Jonas Lotufo Brant, Wildo Navegantes de Araújo, Leonor Maria Pacheco Santos
The Brazilian Federal Constitution of 1988 introduced the Continuous Cash Benefits (BCP), allowing the inclusion of people with disabilities. This is a descriptive study with aggregate municipal data about the time and geographic distribution of the incidence of microcephaly related to the Zika virus in Brazil and data of the BCP grants to children diagnosed with microcephaly. Data on the demand and BCP grants to children with microcephaly since 2009 are shown. Cases of microcephaly and/or central nervous system disorders were obtained from the Ministry of Health and totaled 2,366 confirmed cases from January 1, 2015 to December 31, 2016...
November 2017: Ciência & Saúde Coletiva
I Lorand-Metze, A L Longhini, G Oliveira-Duarte, R P Correia, M C Santos-Silva, M Yamamoto, A F Sandes, A F Oliveira, E X Souto, M R V Ikoma, F G Pereira-Cunha, M Beltrame, K Metze
BACKGROUND: Normal B lymphoid maturation occurs in bone marrow (BM) throughout life, but immature B-cell progenitors (BCPs) are more numerous in children than in adults. To assess the normal values according to age became important as BCPs are decreased in myelodysplastic syndromes and have been considered an important diagnostic and prognostic feature in these clonal disorders. METHODS: in a multicenter retrospective study from the Brazilian Group of Flow Cytometry we analyzed the variation of BCPs in normal BM according to age and technical peculiarities of each laboratory...
December 2, 2017: Cytometry. Part B, Clinical Cytometry
Antoine Legrain, Guillaume Fleury, Muhammad Mumtaz, Christophe Navarro, Javier Arias-Zapata, Xavier Chevalier, Ian Cayrefourcq, Marc Zelsmann
A promising alternative for the next-generation lithography is based on the directed self-assembly of block copolymers (BCPs) used as a bottom-up tool for the definition of nanometric features. Herein, a straightforward integration flow for line-space patterning is reported for a silicon BCP system, that is, poly(1,1-dimethylsilacyclobutane)-b-poly(styrene) (PDMSB-b-PS), able to define sub 15 nm features. Both in-plane cylindrical (L0 = 20.7 nm) and out-of-plane lamellar structures (L0 = 23.2 nm) formed through a rapid thermal annealing-10 min at 180 °C-were successfully integrated using graphoepitaxy to provide a long-range ordering of the BCP structure without the use of underlayers or top coats...
December 13, 2017: ACS Applied Materials & Interfaces
Li Xinying
CCSD(T) calculations were performed to investigate the stabilities and interaction mechanisms of the AgRnX and XAgRn (X = F - I) series. Dissociation energies and frontier orbital properties demonstrate an increased trend of stabilities. Ag spd hybrids and Rn/X sp hybrids come into the σAg-Rn and σAg-X bonding orbital. The nature of Ag-Rn, Ag-X and Rn-X interactions were investigated by atoms in molecules (AIM) theory. The negative energy density and positive Laplacian values, as well as small electron densities at bond critical points (BCPs), characterize the moderate strength with partial covalence of interactions...
November 21, 2017: Journal of Molecular Modeling
Gustavo N Marta, Fabio Y Moraes, Elton T T Leite, Edward Chow, David Cella, Andrew Bottomley
The aim of this study was to investigate the extent to which health-related quality of life (HRQOL) parameters have been reported in phase III trials with breast cancer patients (BCPs) who received radiation therapy (RT). We also examine the frequency and correlates of significant HRQOL gains. A systematic review was conducted. When HRQOL was a study endpoint, we extracted data on the instruments used for HRQOL analysis, assessing if there was formal statistical comparison between study groups and the results of such comparisons as reported by the authors of the studies...
October 24, 2017: Annals of Palliative Medicine
Wendong Ke, Wei Yin, Zengshi Zha, Jean Felix Mukerabigwi, Weijian Chen, Yuheng Wang, Chuanxin He, Zhishen Ge
Block copolymer prodrugs (BCPs) have attracted considerable attentions in clinical translation of nanomedicine owing to their self-assembly into well-defined core-shell nanoparticles for improved pharmacokinetics, stability in blood circulation without drug leakage, and optimized biodistribution. However, a cascade of physiological barriers against specific delivery of drugs into tumor cells limit the final therapeutic efficacy. Herein, we report a robust and facile strategy based on thiolactone chemistry to fabricate well-defined BCPs with sequential tumor pH-promoted cellular internalization and intracellular stimuli-responsive drug release...
November 9, 2017: Biomaterials
Monali N Basutkar, Saumil Samant, Joseph Strzalka, Kevin G Yager, Gurpreet Singh, Alamgir Karim
Template-free directed self-assembly of ultrathin (approximately tens of nanometers) lamellar block copolymer (l-BCP) films into vertically oriented nanodomains holds much technological relevance for the fabrication of next-generation devices from nanoelectronics to nanomembranes due to domain interconnectivity and high interfacial area. We report for the first time the formation of full through-thickness vertically oriented lamellar domains in 100 nm thin polystyrene-block-poly(methyl methacrylate) (PS-b-PMMA) films on quartz substrate, achieved without any PMMA-block wetting layer formation, quartz surface modification (templating chemical, topographical) or system modifications (added surfactant, top-layer coat)...
November 21, 2017: Nano Letters
Ibon Alkorta, Joseph C R Thacker, Paul L A Popelier
The quantum chemical topology method has been used to analyze the energetic profiles in the X(-)  + CH3 X → XCH3  + X(-) SN 2 reactions, with X = F, Cl, Br, and I. The evolution of the electron density properties at the BCPs along the reaction coordinate has been analysed. The interacting quantum atoms (IQA) method has been used to evaluate the intra-atomic and interatomic energy variations along the reaction path. The different energetic terms have been examined by the relative energy gradient method and the ANANKE program, which enables automatic and unbiased IQA analysis...
November 10, 2017: Journal of Computational Chemistry
Elsie Rizk, Allison D Wilson, Michelle U Murillo, David R Putney
BACKGROUND: Vascular surgery patients often require anticoagulation with intravenous unfractionated heparin monitored through antifactor Xa (anti-Xa) levels or the activated partial thromboplastin time (aPTT). This study compares the 2 monitoring strategies in terms of major bleeding events in the vascular surgery population. METHODS: This was a single-center, retrospective study that included patients treated with a pharmacy-managed heparin protocol monitored by either anti-Xa or aPTT after vascular surgery...
February 2018: Therapeutic Drug Monitoring
Aswathy Joseph, Vibin Ipe Thomas, Gaweł Żyła, Padmanabhan Sridharan Alapat, Suresh Mathew
A comprehensive study on the structure, nature of interaction and properties of six ionic pairs of 1-butylpyridinium and 1-butyl-4-methylpyridinium cations in combination with tetrafluoroborate (BF4-), chloride (Cl-) and bromide (Br-) anions have been carried out using Density Functional Theory (DFT). The anion-cation interaction energy (ΔEint), theoretical band gap, molecular orbital energy-order, DFT-based chemical activity descriptors: chemical potential (μ), chemical hardness (η) and electrophilicity index (ω) and distribution of density of states (DOS) of these ion-pairs were investigated...
November 7, 2017: Journal of Physical Chemistry. A
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